Preferred Conformations of Calix[4]- and Calix[6]arenes, Calculated ab initio View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2002-09

AUTHORS

A. N. Novikov, V. A. Bacherikov, A. I. Gren'

ABSTRACT

Ab initio STO-2G calculations showed that the preferred conformation of a series of calix[6]arenes substituted at the upper rim is a compressed cone stabilized by a pseudo-ring of six hydrogen bonds with close characteristics. The endocyclic dihedral angles between the benzene ring planes, characterizing the molecular shape of the above macrocyclic compounds in this conformation, were calculated. The calculation results are consistent with the conformational data obtained by other theoretical methods and describe the characteristics of hydrogen bonds more adequately, in agreement with the experimental data and with the existing concepts of the hydrogen bonding efficiency. More... »

PAGES

1396-1400

Identifiers

URI

http://scigraph.springernature.com/pub.10.1023/a:1021621828238

DOI

http://dx.doi.org/10.1023/a:1021621828238

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1049303534


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